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MMsINC code: MMs03463146

Type: Ionized
Formula: C₁₉H₂₇ClN₃O+

SMILES:

Clc1cc2c3N(CC[NH+](CC=C(C)C)C2CC(C)C)C(=O)Nc3c1

InChI:

InChI=1/C19H26ClN3O/c1-12(2)5-6-22-7-8-23-18-15(17(22)9-13(3)4)10-14(20)11-16(18)21-19(23)24/h5,10-11,13,17H,6-9H2,1-4H3,(H,21,24)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3183 kcal/mol

Physical Properties
Molecular Weight: 348.898 g/mol	logS: -4.9472	SlogP: 3.7393	Reactive groups: 0

Topological Properties
Globularity: 0.189408	Sterimol/B1: 2.48271	Sterimol/B2: 4.17176	Sterimol/B3: 6.16948
Sterimol/B4: 7.46414	Sterimol/L: 15.3962

Surface and Volume Properties
Accessible surface: 592.957	Positive charged surface: 375.775	Negative charged surface: 217.183	Volume: 351.875
Hydrophobic surface: 460.246	Hydrophilic surface: 132.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03463145
PUBCHEM-ZINC05962856